A hybrid quantum algorithm to detect conical intersections
- URL: http://arxiv.org/abs/2304.06070v2
- Date: Mon, 12 Feb 2024 10:25:26 GMT
- Title: A hybrid quantum algorithm to detect conical intersections
- Authors: Emiel Koridon, Joana Fraxanet, Alexandre Dauphin, Lucas Visscher,
Thomas E. O'Brien, Stefano Polla
- Abstract summary: We show that for real molecular Hamiltonians, the Berry phase can be obtained by tracing a local optimum of a variational ansatz along the chosen path.
We demonstrate numerically the application of our algorithm on small toy models of the formaldimine molecule.
- Score: 39.58317527488534
- License: http://creativecommons.org/licenses/by/4.0/
- Abstract: Conical intersections are topologically protected crossings between the
potential energy surfaces of a molecular Hamiltonian, known to play an
important role in chemical processes such as photoisomerization and
non-radiative relaxation. They are characterized by a non-zero Berry phase,
which is a topological invariant defined on a closed path in atomic coordinate
space, taking the value $\pi$ when the path encircles the intersection
manifold. In this work, we show that for real molecular Hamiltonians, the Berry
phase can be obtained by tracing a local optimum of a variational ansatz along
the chosen path and estimating the overlap between the initial and final state
with a control-free Hadamard test. Moreover, by discretizing the path into $N$
points, we can use $N$ single Newton-Raphson steps to update our state
non-variationally. Finally, since the Berry phase can only take two discrete
values (0 or $\pi$), our procedure succeeds even for a cumulative error bounded
by a constant; this allows us to bound the total sampling cost and to readily
verify the success of the procedure. We demonstrate numerically the application
of our algorithm on small toy models of the formaldimine molecule
(\ce{H2C=NH}).
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